Chemical ID: 6875350

CCCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
Chemical ID:
6875350
Name [?]:
butyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CCCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C21H24N2O3S/c1-5-6-11-26-21(25)14(3)23-12-22-19-18(20(23)24)17(15(4)27-19)16-9-7-13(2)8-10-16/h7-10,12,14H,5-6,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,9,20,2,3,23,25,22,26,4,11,24,8,18,21,17,14,13,15,6,12,10,16,7,5,19/E:(7,8)(9,10)/rA:27cCCCCOCOCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24N2O3S
All Atoms:51
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:12.6033
Area:611.656
Solvation:-2.68808
Coulombic:-43.2212
Bond Count [?]
All:29
Single:21
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:384.493
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.91
LogP (Chemaxon):4.43

Name Annotations

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Descriptor Annotations

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